ID: ALA2271404
Max Phase: Preclinical
Molecular Formula: C5H7NO
Molecular Weight: 97.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(C)(O)C#N
Standard InChI: InChI=1S/C5H7NO/c1-3-5(2,7)4-6/h3,7H,1H2,2H3
Standard InChI Key: LSPINEDXJRUDKO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 97.12 | Molecular Weight (Monoisotopic): 97.0528 | AlogP: 0.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.12 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: 0.39 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.38 | Np Likeness Score: 0.43 |
| 1. Park DS, Grodnitzky JA, Coats JR.. (2002) QSAR evaluation of cyanohydrins' fumigation toxicity to house fly (Musca domestica) and lesser grain borer (Rhyzopertha dominica)., 50 (20): [PMID:12236687] [10.1021/jf020361t] |
Source(1):
